Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513798/Gau-19527.inp" -scrdir="/scratch/webmo-13362/513798/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19528. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ---------------- Geranial C10H16O ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 C 8 B8 7 A7 2 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 C 10 B14 9 A13 8 D12 0 C 15 B15 10 A14 9 D13 0 O 16 B16 15 A15 10 D14 0 H 16 B17 15 A16 10 D15 0 H 15 B18 10 A17 9 D16 0 H 9 B19 8 A18 7 D17 0 H 9 B20 8 A19 7 D18 0 H 8 B21 9 A20 10 D19 0 H 8 B22 9 A21 10 D20 0 H 7 B23 8 A22 9 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.51079 B2 1.50944 B3 1.09241 B4 1.09886 B5 1.09884 B6 1.34224 B7 1.5051 B8 1.55325 B9 1.51148 B10 1.50567 B11 1.08884 B12 1.09905 B13 1.09755 B14 1.35436 B15 1.47127 B16 1.22189 B17 1.11325 B18 1.0896 B19 1.09935 B20 1.09646 B21 1.09978 B22 1.09388 B23 1.09189 B24 1.09449 B25 1.09917 B26 1.09914 A1 114.31758 A2 113.54426 A3 110.6156 A4 110.53295 A5 120.62489 A6 128.6275 A7 111.78321 A8 113.53218 A9 116.335 A10 111.83154 A11 110.0724 A12 110.30419 A13 119.70204 A14 127.72358 A15 127.53512 A16 113.1442 A17 118.2913 A18 108.05211 A19 108.96594 A20 108.05586 A21 109.62618 A22 114.19719 A23 111.97548 A24 111.09163 A25 111.08941 D1 179.43814 D2 -59.2765 D3 58.18759 D4 -179.77239 D5 -179.66386 D6 115.35824 D7 175.64503 D8 65.20557 D9 166.14698 D10 -74.31901 D11 42.996 D12 -114.32992 D13 -179.74547 D14 -3.40498 D15 176.48994 D16 -0.85678 D17 -63.09689 D18 52.6896 D19 55.31332 D20 -60.34728 D21 -63.81815 D22 179.94057 D23 -59.13213 D24 59.05469 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.510792 3 6 0 1.375521 0.000000 2.132372 4 1 0 1.360797 0.009821 3.224643 5 1 0 1.944478 -0.884139 1.812864 6 1 0 1.950113 0.874445 1.796768 7 6 0 -1.155020 -0.004588 2.194552 8 6 0 -1.364593 0.001477 3.684974 9 6 0 -2.065613 1.302427 4.163186 10 6 0 -2.389800 1.305584 5.639484 11 6 0 -1.215156 1.291292 6.581321 12 1 0 -1.510226 1.536335 7.600368 13 1 0 -0.758098 0.291950 6.599136 14 1 0 -0.438842 1.984297 6.232484 15 6 0 -3.682758 1.311124 6.042606 16 6 0 -4.195745 1.320059 7.421515 17 8 0 -3.548932 1.266574 8.456787 18 1 0 -5.305758 1.385871 7.475003 19 1 0 -4.461260 1.327515 5.280444 20 1 0 -1.402454 2.149596 3.937149 21 1 0 -2.981096 1.449682 3.578017 22 1 0 -1.999569 -0.851173 3.966583 23 1 0 -0.419515 -0.125001 4.221079 24 1 0 -2.078935 0.000359 1.612667 25 1 0 -1.014968 -0.001053 -0.409569 26 1 0 0.526159 0.880267 -0.395547 27 1 0 0.527343 -0.879548 -0.395498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510792 0.000000 3 C 2.537532 1.509444 0.000000 4 H 3.500027 2.188412 1.092414 0.000000 5 H 2.801637 2.157300 1.098862 1.770019 0.000000 6 H 2.792126 2.156241 1.098836 1.770225 1.758667 7 C 2.479950 1.342245 2.531309 2.718572 3.244408 8 C 3.929523 2.566940 3.149413 2.764005 3.903724 9 C 4.826509 3.605311 4.202609 3.780473 5.136722 10 C 6.262545 4.945886 5.308675 4.645152 6.182546 11 C 6.815998 5.371620 5.307748 4.420972 6.119965 12 H 7.899792 6.459415 6.370781 5.451605 7.161626 13 H 6.648950 5.152785 4.958785 3.994561 5.620988 14 H 6.555446 5.140466 4.903087 4.022980 5.782835 15 C 7.196864 5.984906 6.526498 5.922142 7.373988 16 C 8.627034 7.367733 7.794652 7.085593 8.603360 17 O 9.258314 7.902276 8.114966 7.284243 8.885091 18 H 9.270781 8.102069 8.666247 8.025088 9.475162 19 H 7.039050 5.989609 6.763185 6.313397 7.612424 20 H 4.699871 3.531975 3.949067 3.566772 4.991802 21 H 4.877573 3.906652 4.813687 4.588040 5.729203 22 H 4.522892 3.279281 3.934471 3.547371 4.493896 23 H 4.243716 2.745409 2.756896 2.044645 3.458938 24 H 2.631096 2.081430 3.493331 3.798725 4.124350 25 H 1.094490 2.172084 3.489399 4.341874 3.804914 26 H 1.099168 2.164681 2.808320 3.815766 3.162568 27 H 1.099142 2.164634 2.807693 3.819822 2.623958 6 7 8 9 10 6 H 0.000000 7 C 3.251582 0.000000 8 C 3.913396 1.505096 0.000000 9 C 4.680722 2.532388 1.553250 0.000000 10 C 5.812675 3.887002 2.563563 1.511477 0.000000 11 C 5.751924 4.574567 3.174080 2.563353 1.505672 12 H 6.789243 5.632359 4.208006 3.489611 2.161472 13 H 5.544046 4.432363 2.990744 2.943554 2.147286 14 H 5.158920 4.557792 3.358332 2.719066 2.149078 15 C 7.067324 4.788327 3.556332 2.479406 1.354356 16 C 8.343136 6.190464 4.869890 3.892876 2.537180 17 O 8.645756 6.823654 5.398334 4.542744 3.046687 18 H 9.227761 6.858948 5.640359 4.633965 3.446504 19 H 7.310743 4.714706 3.727365 2.643486 2.102460 20 H 4.176954 2.781794 2.163201 1.099349 2.141297 21 H 5.274520 2.713564 2.172975 1.096457 2.149429 22 H 4.825540 2.137771 1.099778 2.163564 2.757259 23 H 3.534305 2.159231 1.093882 2.179573 2.817883 24 H 4.126881 1.091894 2.191972 2.863687 4.244467 25 H 3.798174 2.607887 4.109443 4.869600 6.339440 26 H 2.614178 3.212156 4.582342 5.260946 6.716049 27 H 3.147506 3.210025 4.583217 5.680320 7.050215 11 12 13 14 15 11 C 0.000000 12 H 1.088839 0.000000 13 H 1.099047 1.765406 0.000000 14 H 1.097545 1.794336 1.760795 0.000000 15 C 2.525801 2.682767 3.146757 3.318465 0.000000 16 C 3.096881 2.700144 3.681133 3.996164 1.471267 17 O 2.994076 2.227677 3.491348 3.890412 2.418297 18 H 4.188155 3.800581 4.758678 5.058541 2.165981 19 H 3.497254 3.759554 4.065064 4.185401 1.089598 20 H 2.786290 3.715761 3.309413 2.494881 3.214929 21 H 3.487617 4.283723 3.925459 3.714171 2.566268 22 H 3.470204 4.375391 3.127029 3.950957 3.437809 23 H 2.865253 3.920368 2.437959 2.914663 4.003645 24 H 5.205780 6.207674 5.166672 5.288536 4.890267 25 H 7.112157 8.171165 7.019528 6.956321 7.104187 26 H 7.202625 8.277195 7.135897 6.788292 7.703924 27 H 7.511648 8.597794 7.207612 7.284591 7.998324 16 17 18 19 20 16 C 0.000000 17 O 1.221890 0.000000 18 H 1.113248 2.016078 0.000000 19 H 2.157484 3.305330 2.352163 0.000000 20 H 4.542182 5.080769 5.323107 3.440429 0.000000 21 H 4.032946 4.915116 4.538130 2.259219 1.763793 22 H 4.634004 5.200703 5.314533 3.540175 3.059743 23 H 5.156637 5.447105 6.061858 4.423545 2.494108 24 H 6.321804 7.113801 6.833667 4.570492 3.237292 25 H 8.555031 9.308067 9.083001 6.783676 4.865120 26 H 9.143099 9.752918 9.808794 7.569098 4.909481 27 H 9.394229 9.979219 10.054948 7.872332 5.627758 21 22 23 24 25 21 H 0.000000 22 H 2.531465 0.000000 23 H 3.074874 1.757459 0.000000 24 H 2.603273 2.504461 3.094058 0.000000 25 H 4.676658 4.565397 4.670420 2.285053 0.000000 26 H 5.330505 5.329668 4.818516 3.404949 1.775385 27 H 5.789929 5.041215 4.772700 3.405826 1.775014 26 27 26 H 0.000000 27 H 1.759815 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.544136 -0.820893 0.149599 2 6 0 -3.266017 -0.051874 -0.090223 3 6 0 -3.427546 1.448504 -0.055664 4 1 0 -2.494309 1.991789 -0.220827 5 1 0 -4.146563 1.777911 -0.818556 6 1 0 -3.836010 1.769971 0.912456 7 6 0 -2.111223 -0.698003 -0.315142 8 6 0 -0.744481 -0.119759 -0.566069 9 6 0 0.252294 -0.483146 0.568380 10 6 0 1.663822 -0.010738 0.305736 11 6 0 1.870954 1.479788 0.255959 12 1 0 2.926077 1.743877 0.306386 13 1 0 1.471808 1.884882 -0.684512 14 1 0 1.316753 1.968626 1.067442 15 6 0 2.652013 -0.918474 0.121957 16 6 0 4.076573 -0.658164 -0.137837 17 8 0 4.619232 0.425693 -0.292079 18 1 0 4.688760 -1.586556 -0.189175 19 1 0 2.399313 -1.976567 0.183644 20 1 0 -0.112808 -0.029602 1.500885 21 1 0 0.242114 -1.569397 0.717286 22 1 0 -0.347468 -0.520743 -1.510052 23 1 0 -0.786735 0.966936 -0.683905 24 1 0 -2.140871 -1.789467 -0.307400 25 1 0 -4.383620 -1.903004 0.115273 26 1 0 -4.978026 -0.571642 1.128263 27 1 0 -5.305791 -0.565997 -0.600750 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3955779 0.3468110 0.3242215 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 568.6278314647 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 1.92D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.889696415 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 197 NBasis= 197 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 197 NOA= 42 NOB= 42 NVA= 155 NVB= 155 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 27 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 2.17D-13 3.33D-08 XBig12= 3.92D+01 1.55D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.17D-13 3.33D-08 XBig12= 7.62D-02 1.16D-01. 3 vectors produced by pass 2 Test12= 2.17D-13 3.33D-08 XBig12= 2.96D-04 6.07D-03. 3 vectors produced by pass 3 Test12= 2.17D-13 3.33D-08 XBig12= 1.26D-06 3.92D-04. 3 vectors produced by pass 4 Test12= 2.17D-13 3.33D-08 XBig12= 3.03D-09 1.82D-05. 3 vectors produced by pass 5 Test12= 2.17D-13 3.33D-08 XBig12= 7.45D-12 1.01D-06. 2 vectors produced by pass 6 Test12= 2.17D-13 3.33D-08 XBig12= 1.81D-14 5.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 163.4307 Anisotropy = 40.1956 XX= 175.6788 YX= 19.0616 ZX= -5.8715 XY= 13.5618 YY= 169.8066 ZY= -2.5631 XZ= -5.7977 YZ= -3.5257 ZZ= 144.8065 Eigenvalues: 143.7404 156.3239 190.2277 2 C Isotropic = 61.9884 Anisotropy = 147.6613 XX= 40.6548 YX= -45.3170 ZX= 22.7514 XY= -36.6920 YY= -10.6908 ZY= 6.6168 XZ= 23.2799 YZ= 7.2861 ZZ= 156.0011 Eigenvalues: -34.9746 60.5104 160.4292 3 C Isotropic = 172.3898 Anisotropy = 23.2863 XX= 159.6785 YX= -1.7687 ZX= 2.5917 XY= 4.7155 YY= 187.8343 ZY= -1.1454 XZ= 2.1191 YZ= 0.4508 ZZ= 169.6565 Eigenvalues: 159.0708 170.1846 187.9140 4 H Isotropic = 30.2039 Anisotropy = 6.1419 XX= 33.4433 YX= -0.1649 ZX= -1.1648 XY= 2.6522 YY= 31.9808 ZY= -0.6344 XZ= -1.0079 YZ= -0.1747 ZZ= 25.1876 Eigenvalues: 25.0384 31.2748 34.2985 5 H Isotropic = 30.8146 Anisotropy = 8.1406 XX= 31.2118 YX= -1.5646 ZX= 2.9591 XY= -2.2967 YY= 30.9032 ZY= -2.6984 XZ= 3.6759 YZ= -3.0313 ZZ= 30.3288 Eigenvalues: 27.0758 29.1263 36.2417 6 H Isotropic = 30.8129 Anisotropy = 7.4561 XX= 29.2344 YX= -0.4114 ZX= -2.1178 XY= -1.2613 YY= 30.8941 ZY= 3.1830 XZ= -2.7965 YZ= 3.1760 ZZ= 32.3102 Eigenvalues: 27.4995 29.1556 35.7836 7 C Isotropic = 69.3363 Anisotropy = 104.5448 XX= 76.9754 YX= -36.1028 ZX= 17.3711 XY= -36.4567 YY= -4.5990 ZY= 4.3771 XZ= 11.2476 YZ= 5.3299 ZZ= 135.6326 Eigenvalues: -19.0033 87.9794 139.0329 8 C Isotropic = 159.4584 Anisotropy = 17.9326 XX= 167.6068 YX= 8.7874 ZX= 0.4929 XY= 6.2284 YY= 145.7251 ZY= -3.1134 XZ= 7.5738 YZ= -3.2435 ZZ= 165.0432 Eigenvalues: 142.5886 164.3731 171.4135 9 C Isotropic = 144.7367 Anisotropy = 39.3656 XX= 164.9553 YX= 17.6468 ZX= -6.8953 XY= 9.5276 YY= 138.2777 ZY= -5.2370 XZ= 2.3581 YZ= -2.5014 ZZ= 130.9770 Eigenvalues: 128.7689 134.4607 170.9804 10 C Isotropic = 31.7120 Anisotropy = 193.9349 XX= -30.6146 YX= -32.5140 ZX= 40.1034 XY= -18.0292 YY= -27.7223 ZY= 4.0112 XZ= 35.8484 YZ= 4.5987 ZZ= 153.4730 Eigenvalues: -59.0830 -6.7829 161.0020 11 C Isotropic = 170.8370 Anisotropy = 26.5461 XX= 155.1166 YX= 9.1423 ZX= 1.1769 XY= 7.7127 YY= 184.5960 ZY= 4.7661 XZ= -2.6708 YZ= 6.2880 ZZ= 172.7985 Eigenvalues: 152.6409 171.3358 188.5344 12 H Isotropic = 28.3075 Anisotropy = 9.7535 XX= 34.3175 YX= 0.3697 ZX= -0.7901 XY= 3.0803 YY= 28.3763 ZY= 0.5656 XZ= -0.9127 YZ= 1.2366 ZZ= 22.2288 Eigenvalues: 22.0002 28.1125 34.8099 13 H Isotropic = 30.4270 Anisotropy = 5.7765 XX= 30.0074 YX= 0.8386 ZX= 1.3976 XY= 0.3956 YY= 30.5415 ZY= -3.1487 XZ= 1.6523 YZ= -3.9092 ZZ= 30.7322 Eigenvalues: 26.4575 30.5456 34.2780 14 H Isotropic = 30.9430 Anisotropy = 5.9055 XX= 30.3609 YX= 1.3118 ZX= -1.1290 XY= -0.6093 YY= 31.9003 ZY= 3.3628 XZ= -2.2437 YZ= 3.4943 ZZ= 30.5678 Eigenvalues: 27.0264 30.9226 34.8800 15 C Isotropic = 71.7956 Anisotropy = 93.1401 XX= 67.5784 YX= -50.0628 ZX= 14.7462 XY= -51.8450 YY= 16.1453 ZY= 11.0913 XZ= 9.2642 YZ= 3.3012 ZZ= 131.6632 Eigenvalues: -16.2594 97.7573 133.8890 16 C Isotropic = 11.2906 Anisotropy = 139.7399 XX= -36.9967 YX= 30.1225 ZX= 23.1368 XY= 36.0501 YY= -28.9158 ZY= 1.6970 XZ= 24.9046 YZ= 4.2394 ZZ= 99.7844 Eigenvalues: -67.8641 -2.7146 104.4505 17 O Isotropic = -276.5487 Anisotropy = 984.3312 XX= -459.7454 YX= -238.9373 ZX= 152.2067 XY= -187.7414 YY= -704.4194 ZY= 97.8646 XZ= 200.7246 YZ= 174.0070 ZZ= 334.5187 Eigenvalues: -863.8538 -345.4645 379.6721 18 H Isotropic = 22.4738 Anisotropy = 3.9045 XX= 24.3256 YX= 0.5232 ZX= -0.6777 XY= -3.0271 YY= 22.7869 ZY= 0.4206 XZ= -0.2073 YZ= 0.0193 ZZ= 20.3088 Eigenvalues: 20.2574 22.0871 25.0768 19 H Isotropic = 26.4030 Anisotropy = 7.3230 XX= 28.2586 YX= -4.2474 ZX= -0.1868 XY= -4.0537 YY= 25.5920 ZY= 0.3941 XZ= 0.3753 YZ= -0.0061 ZZ= 25.3584 Eigenvalues: 22.5498 25.3742 31.2850 20 H Isotropic = 30.0805 Anisotropy = 3.3663 XX= 30.0643 YX= -0.5732 ZX= -0.1426 XY= 0.8717 YY= 27.9561 ZY= 0.1686 XZ= -0.3993 YZ= 0.9817 ZZ= 32.2209 Eigenvalues: 27.8645 30.0522 32.3247 21 H Isotropic = 30.1725 Anisotropy = 5.0266 XX= 31.1724 YX= 0.7018 ZX= 0.5433 XY= -1.5563 YY= 32.6204 ZY= -1.5755 XZ= 0.8811 YZ= -2.8280 ZZ= 26.7246 Eigenvalues: 25.9366 31.0572 33.5235 22 H Isotropic = 30.4041 Anisotropy = 5.8981 XX= 30.6209 YX= -0.3795 ZX= -0.9807 XY= 0.2468 YY= 27.1903 ZY= 1.5858 XZ= -1.2260 YZ= 2.5408 ZZ= 33.4012 Eigenvalues: 26.5507 30.3255 34.3362 23 H Isotropic = 29.6611 Anisotropy = 5.0414 XX= 32.5723 YX= 0.3363 ZX= 0.8029 XY= -1.3247 YY= 31.0783 ZY= -1.1777 XZ= 1.0037 YZ= -2.5737 ZZ= 25.3326 Eigenvalues: 24.7070 31.2542 33.0220 24 H Isotropic = 26.8698 Anisotropy = 6.2752 XX= 31.0169 YX= -0.6574 ZX= -0.6884 XY= 0.3150 YY= 25.7252 ZY= 0.6671 XZ= -0.2010 YZ= 0.7802 ZZ= 23.8674 Eigenvalues: 23.6007 25.9554 31.0532 25 H Isotropic = 30.6681 Anisotropy = 6.4735 XX= 30.3886 YX= 2.4750 ZX= -0.4847 XY= -0.2381 YY= 34.7041 ZY= 0.1241 XZ= -0.4544 YZ= -0.3836 ZZ= 26.9116 Eigenvalues: 26.8492 30.1713 34.9837 26 H Isotropic = 30.5112 Anisotropy = 7.0342 XX= 30.8795 YX= 0.3043 ZX= -3.7981 XY= 1.2361 YY= 28.8272 ZY= -0.2073 XZ= -3.7524 YZ= 0.1809 ZZ= 31.8267 Eigenvalues: 27.3275 29.0053 35.2006 27 H Isotropic = 30.4982 Anisotropy = 7.3698 XX= 33.5467 YX= 0.2054 ZX= 3.3818 XY= 1.1981 YY= 28.8197 ZY= -0.2796 XZ= 3.3771 YZ= -0.2613 ZZ= 29.1282 Eigenvalues: 27.1059 28.9773 35.4114 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13421 -10.26570 -10.22219 -10.19712 -10.19558 Alpha occ. eigenvalues -- -10.19477 -10.18814 -10.18414 -10.18189 -10.18109 Alpha occ. eigenvalues -- -10.18100 -1.02724 -0.83394 -0.81067 -0.75895 Alpha occ. eigenvalues -- -0.71378 -0.69434 -0.68526 -0.63047 -0.59315 Alpha occ. eigenvalues -- -0.52621 -0.50798 -0.48742 -0.47476 -0.45057 Alpha occ. eigenvalues -- -0.44153 -0.43398 -0.42204 -0.41790 -0.41147 Alpha occ. eigenvalues -- -0.38724 -0.38311 -0.37843 -0.37373 -0.37259 Alpha occ. eigenvalues -- -0.36939 -0.35323 -0.34592 -0.32785 -0.26012 Alpha occ. eigenvalues -- -0.24274 -0.23469 Alpha virt. eigenvalues -- -0.05567 0.02478 0.07794 0.08306 0.10008 Alpha virt. eigenvalues -- 0.10333 0.12263 0.13392 0.14117 0.15157 Alpha virt. eigenvalues -- 0.15491 0.16203 0.17117 0.17527 0.18185 Alpha virt. eigenvalues -- 0.18355 0.20016 0.21322 0.22139 0.23294 Alpha virt. eigenvalues -- 0.24268 0.24552 0.25678 0.28318 0.29817 Alpha virt. eigenvalues -- 0.33496 0.37406 0.43093 0.44679 0.49426 Alpha virt. eigenvalues -- 0.50483 0.51310 0.52179 0.53223 0.53882 Alpha virt. eigenvalues -- 0.54708 0.55606 0.57224 0.58416 0.59882 Alpha virt. eigenvalues -- 0.61399 0.63058 0.63473 0.64392 0.68190 Alpha virt. eigenvalues -- 0.69902 0.71053 0.71368 0.72489 0.72804 Alpha virt. eigenvalues -- 0.74104 0.77358 0.78340 0.79960 0.80888 Alpha virt. eigenvalues -- 0.82552 0.82807 0.83876 0.85862 0.87028 Alpha virt. eigenvalues -- 0.87621 0.88314 0.88967 0.89352 0.90132 Alpha virt. eigenvalues -- 0.91205 0.92679 0.94581 0.94952 0.96385 Alpha virt. eigenvalues -- 0.96988 0.98454 0.99731 1.01245 1.02493 Alpha virt. eigenvalues -- 1.05617 1.10744 1.14522 1.17206 1.20504 Alpha virt. eigenvalues -- 1.22078 1.24743 1.31066 1.31829 1.35263 Alpha virt. eigenvalues -- 1.36759 1.40376 1.43257 1.45339 1.46826 Alpha virt. eigenvalues -- 1.48302 1.53411 1.53779 1.60132 1.61975 Alpha virt. eigenvalues -- 1.68266 1.71919 1.75440 1.79947 1.81023 Alpha virt. eigenvalues -- 1.81795 1.84227 1.84581 1.85718 1.87727 Alpha virt. eigenvalues -- 1.90369 1.90566 1.91571 1.94322 1.98548 Alpha virt. eigenvalues -- 2.01437 2.01786 2.02950 2.07052 2.07979 Alpha virt. eigenvalues -- 2.12057 2.13468 2.14668 2.21490 2.22075 Alpha virt. eigenvalues -- 2.26311 2.27385 2.28760 2.31410 2.35047 Alpha virt. eigenvalues -- 2.37193 2.38762 2.40684 2.42101 2.44553 Alpha virt. eigenvalues -- 2.48163 2.49421 2.52854 2.57307 2.59448 Alpha virt. eigenvalues -- 2.64837 2.66452 2.71343 2.79906 2.87708 Alpha virt. eigenvalues -- 2.89043 2.94119 3.05617 3.16345 3.91542 Alpha virt. eigenvalues -- 4.07812 4.10641 4.16163 4.24697 4.28095 Alpha virt. eigenvalues -- 4.30572 4.31701 4.46954 4.55099 4.57107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176302 0.364090 -0.088331 0.005201 -0.002239 -0.001993 2 C 0.364090 4.587678 0.379609 -0.024351 -0.032179 -0.031415 3 C -0.088331 0.379609 5.188990 0.360231 0.364728 0.364140 4 H 0.005201 -0.024351 0.360231 0.557954 -0.027975 -0.028178 5 H -0.002239 -0.032179 0.364728 -0.027975 0.574702 -0.036849 6 H -0.001993 -0.031415 0.364140 -0.028178 -0.036849 0.576492 7 C -0.025795 0.721719 -0.048874 -0.006509 0.000381 -0.000460 8 C 0.007018 -0.023583 -0.021117 0.002216 0.000302 0.000693 9 C -0.000079 -0.001707 0.000330 -0.000138 -0.000023 0.000046 10 C 0.000002 0.000014 -0.000005 0.000014 0.000001 -0.000002 11 C 0.000000 -0.000002 -0.000011 -0.000008 -0.000000 0.000001 12 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 H -0.000000 -0.000001 -0.000001 -0.000020 0.000000 -0.000000 14 H -0.000000 -0.000001 0.000001 0.000032 -0.000000 0.000000 15 C -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 16 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 17 O -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 20 H -0.000049 0.001086 0.000222 0.000011 0.000005 -0.000050 21 H -0.000006 0.000212 0.000007 0.000003 0.000000 0.000000 22 H -0.000186 0.000027 0.000435 -0.000152 0.000044 -0.000023 23 H 0.000049 -0.006237 0.002986 0.008290 -0.000210 -0.000207 24 H -0.017442 -0.031399 0.007863 -0.000037 -0.000173 -0.000186 25 H 0.363487 -0.029018 0.005177 -0.000185 -0.000042 -0.000028 26 H 0.363399 -0.032340 -0.001101 -0.000053 -0.000861 0.004720 27 H 0.363068 -0.032271 -0.000845 -0.000033 0.004734 -0.000861 7 8 9 10 11 12 1 C -0.025795 0.007018 -0.000079 0.000002 0.000000 0.000000 2 C 0.721719 -0.023583 -0.001707 0.000014 -0.000002 -0.000000 3 C -0.048874 -0.021117 0.000330 -0.000005 -0.000011 -0.000000 4 H -0.006509 0.002216 -0.000138 0.000014 -0.000008 0.000000 5 H 0.000381 0.000302 -0.000023 0.000001 -0.000000 0.000000 6 H -0.000460 0.000693 0.000046 -0.000002 0.000001 0.000000 7 C 4.926274 0.361637 -0.042500 0.003929 0.000095 -0.000000 8 C 0.361637 5.093407 0.344577 -0.038393 -0.001615 0.000095 9 C -0.042500 0.344577 5.149932 0.355369 -0.076724 0.004090 10 C 0.003929 -0.038393 0.355369 4.671724 0.375646 -0.017825 11 C 0.000095 -0.001615 -0.076724 0.375646 5.235396 0.350451 12 H -0.000000 0.000095 0.004090 -0.017825 0.350451 0.480089 13 H 0.000033 0.002038 -0.002157 -0.027093 0.362142 -0.023453 14 H -0.000046 -0.001175 -0.003097 -0.032179 0.352489 -0.020251 15 C -0.000026 -0.004171 -0.019657 0.614830 -0.048031 -0.014013 16 C 0.000002 -0.000111 0.005043 -0.020819 -0.012034 0.000747 17 O 0.000000 0.000002 0.000046 -0.002131 -0.014732 0.028537 18 H -0.000000 0.000001 -0.000182 0.006989 -0.000186 0.000659 19 H -0.000023 0.000277 -0.013661 -0.041247 0.007019 0.000060 20 H 0.000325 -0.040108 0.354320 -0.029120 -0.004689 0.000021 21 H -0.002424 -0.038497 0.363688 -0.036017 0.005622 -0.000140 22 H -0.031091 0.365647 -0.047875 0.000910 -0.000686 -0.000019 23 H -0.035134 0.363785 -0.034762 -0.005838 0.004152 -0.000025 24 H 0.349228 -0.064684 -0.002270 -0.000070 0.000004 0.000000 25 H -0.005096 0.000008 -0.000004 0.000000 -0.000000 0.000000 26 H -0.001445 -0.000122 0.000015 -0.000000 0.000000 -0.000000 27 H -0.001374 -0.000217 -0.000004 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 2 C -0.000001 -0.000001 -0.000001 -0.000000 -0.000000 0.000000 3 C -0.000001 0.000001 -0.000000 -0.000000 0.000000 0.000000 4 H -0.000020 0.000032 -0.000000 0.000000 0.000000 0.000000 5 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 6 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 7 C 0.000033 -0.000046 -0.000026 0.000002 0.000000 -0.000000 8 C 0.002038 -0.001175 -0.004171 -0.000111 0.000002 0.000001 9 C -0.002157 -0.003097 -0.019657 0.005043 0.000046 -0.000182 10 C -0.027093 -0.032179 0.614830 -0.020819 -0.002131 0.006989 11 C 0.362142 0.352489 -0.048031 -0.012034 -0.014732 -0.000186 12 H -0.023453 -0.020251 -0.014013 0.000747 0.028537 0.000659 13 H 0.550965 -0.032426 -0.002116 0.000420 0.000292 0.000003 14 H -0.032426 0.577247 0.001843 0.000283 0.000489 0.000016 15 C -0.002116 0.001843 5.260330 0.318442 -0.076926 -0.115942 16 C 0.000420 0.000283 0.318442 4.621752 0.547639 0.347198 17 O 0.000292 0.000489 -0.076926 0.547639 7.988937 -0.058092 18 H 0.000003 0.000016 -0.115942 0.347198 -0.058092 0.719948 19 H -0.000177 -0.000153 0.330377 -0.034535 0.003412 0.002933 20 H -0.000031 0.005433 0.000752 -0.000172 0.000004 0.000005 21 H -0.000099 0.000026 -0.007258 0.000166 0.000001 -0.000004 22 H 0.000339 0.000134 0.002214 -0.000047 -0.000000 0.000002 23 H 0.001319 0.000477 0.000028 0.000010 0.000000 0.000000 24 H -0.000000 0.000000 -0.000006 -0.000000 -0.000000 0.000000 25 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 27 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000049 -0.000006 -0.000186 0.000049 -0.017442 2 C 0.000000 0.001086 0.000212 0.000027 -0.006237 -0.031399 3 C 0.000000 0.000222 0.000007 0.000435 0.002986 0.007863 4 H -0.000000 0.000011 0.000003 -0.000152 0.008290 -0.000037 5 H -0.000000 0.000005 0.000000 0.000044 -0.000210 -0.000173 6 H 0.000000 -0.000050 0.000000 -0.000023 -0.000207 -0.000186 7 C -0.000023 0.000325 -0.002424 -0.031091 -0.035134 0.349228 8 C 0.000277 -0.040108 -0.038497 0.365647 0.363785 -0.064684 9 C -0.013661 0.354320 0.363688 -0.047875 -0.034762 -0.002270 10 C -0.041247 -0.029120 -0.036017 0.000910 -0.005838 -0.000070 11 C 0.007019 -0.004689 0.005622 -0.000686 0.004152 0.000004 12 H 0.000060 0.000021 -0.000140 -0.000019 -0.000025 0.000000 13 H -0.000177 -0.000031 -0.000099 0.000339 0.001319 -0.000000 14 H -0.000153 0.005433 0.000026 0.000134 0.000477 0.000000 15 C 0.330377 0.000752 -0.007258 0.002214 0.000028 -0.000006 16 C -0.034535 -0.000172 0.000166 -0.000047 0.000010 -0.000000 17 O 0.003412 0.000004 0.000001 -0.000000 0.000000 -0.000000 18 H 0.002933 0.000005 -0.000004 0.000002 0.000000 0.000000 19 H 0.615028 0.000257 0.008109 0.000136 0.000000 0.000001 20 H 0.000257 0.591017 -0.033631 0.006195 -0.005162 -0.000177 21 H 0.008109 -0.033631 0.588182 -0.004045 0.005226 0.004645 22 H 0.000136 0.006195 -0.004045 0.596022 -0.035479 -0.002464 23 H 0.000000 -0.005162 0.005226 -0.035479 0.583922 0.005288 24 H 0.000001 -0.000177 0.004645 -0.002464 0.005288 0.629491 25 H -0.000000 -0.000001 0.000003 -0.000010 0.000013 0.008898 26 H 0.000000 -0.000006 -0.000000 -0.000004 0.000000 0.000255 27 H -0.000000 0.000001 0.000000 0.000019 -0.000000 0.000287 25 26 27 1 C 0.363487 0.363399 0.363068 2 C -0.029018 -0.032340 -0.032271 3 C 0.005177 -0.001101 -0.000845 4 H -0.000185 -0.000053 -0.000033 5 H -0.000042 -0.000861 0.004734 6 H -0.000028 0.004720 -0.000861 7 C -0.005096 -0.001445 -0.001374 8 C 0.000008 -0.000122 -0.000217 9 C -0.000004 0.000015 -0.000004 10 C 0.000000 -0.000000 0.000000 11 C -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 15 C 0.000000 0.000000 -0.000000 16 C 0.000000 -0.000000 -0.000000 17 O -0.000000 0.000000 -0.000000 18 H -0.000000 0.000000 -0.000000 19 H -0.000000 0.000000 -0.000000 20 H -0.000001 -0.000006 0.000001 21 H 0.000003 -0.000000 0.000000 22 H -0.000010 -0.000004 0.000019 23 H 0.000013 0.000000 -0.000000 24 H 0.008898 0.000255 0.000287 25 H 0.559342 -0.027419 -0.027496 26 H -0.027419 0.582590 -0.038519 27 H -0.027496 -0.038519 0.581820 Mulliken charges: 1 1 C -0.506497 2 C 0.190070 3 C -0.514435 4 H 0.153686 5 H 0.155654 6 H 0.154160 7 C -0.162825 8 C -0.307910 9 C -0.332615 10 C 0.221311 11 C -0.534298 12 H 0.210977 13 H 0.170022 14 H 0.150857 15 C -0.240669 16 C 0.226017 17 O -0.417479 18 H 0.096651 19 H 0.122186 20 H 0.153542 21 H 0.146230 22 H 0.149957 23 H 0.147506 24 H 0.112947 25 H 0.152371 26 H 0.150892 27 H 0.151691 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051543 2 C 0.190070 3 C -0.050935 7 C -0.049878 8 C -0.010447 9 C -0.032844 10 C 0.221311 11 C -0.002441 15 C -0.118483 16 C 0.322668 17 O -0.417479 Electronic spatial extent (au): = 3351.9131 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3095 Y= -0.9466 Z= 0.5272 Tot= 3.4824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.9765 YY= -65.1498 ZZ= -69.1032 XY= -7.0761 XZ= 1.2422 YZ= 0.5190 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9000 YY= 6.9267 ZZ= 2.9733 XY= -7.0761 XZ= 1.2422 YZ= 0.5190 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -91.3794 YYY= -1.5383 ZZZ= -0.4059 XYY= 7.8937 XXY= -26.6723 XXZ= 9.5949 XZZ= 5.3250 YZZ= 3.2488 YYZ= -0.4997 XYZ= 2.3366 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4236.4393 YYYY= -454.7991 ZZZZ= -147.9497 XXXY= -150.9628 XXXZ= 38.3787 YYYX= 9.1026 YYYZ= -1.3090 ZZZX= -12.2693 ZZZY= 1.2639 XXYY= -699.7481 XXZZ= -667.7834 YYZZ= -102.1734 XXYZ= 8.8736 YYXZ= -0.8408 ZZXY= 0.0921 N-N= 5.686278314647D+02 E-N=-2.217400409284D+03 KE= 4.613256552623D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C10H16O1\ZDANOVSKAIA\23-Aug-20 20\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\Geranial C10H16O\\0,1\C \C,1,1.510792174\C,2,1.509443634,1,114.3175797\H,3,1.092414164,2,113.5 442557,1,179.4381369,0\H,3,1.098862422,2,110.6156044,1,-59.27650134,0\ H,3,1.098835841,2,110.5329487,1,58.18758794,0\C,2,1.342244547,1,120.62 48937,3,-179.7723929,0\C,7,1.505096069,2,128.6274975,1,-179.6638611,0\ C,8,1.553249834,7,111.7832111,2,115.3582361,0\C,9,1.511476921,8,113.53 21775,7,175.6450345,0\C,10,1.505672332,9,116.3350004,8,65.20557094,0\H ,11,1.088839027,10,111.8315386,9,166.1469769,0\H,11,1.099047033,10,110 .072401,9,-74.31900594,0\H,11,1.097545442,10,110.3041935,9,42.9959985, 0\C,10,1.354356238,9,119.7020407,8,-114.3299217,0\C,15,1.471266601,10, 127.7235832,9,-179.7454727,0\O,16,1.221890086,15,127.5351182,10,-3.404 98297,0\H,16,1.1132476,15,113.1441993,10,176.4899406,0\H,15,1.08959780 3,10,118.2913044,9,-0.85677501,0\H,9,1.099348537,8,108.0521127,7,-63.0 9688848,0\H,9,1.09645696,8,108.9659421,7,52.68960479,0\H,8,1.099777884 ,9,108.0558551,10,55.31332276,0\H,8,1.093881505,9,109.6261824,10,-60.3 4727867,0\H,7,1.091894045,8,114.1971949,9,-63.81815065,0\H,1,1.0944897 79,2,111.9754783,3,179.9405695,0\H,1,1.099167784,2,111.0916306,3,-59.1 3212897,0\H,1,1.099142362,2,111.0894128,3,59.05469162,0\\Version=ES64L -G16RevC.01\State=1-A\HF=-465.8896964\RMSD=2.408e-09\Dipole=0.350202,- 0.0373201,-1.3240332\Quadrupole=6.4989075,2.2202875,-8.7191951,-0.0767 412,2.9565379,-1.0621518\PG=C01 [X(C10H16O1)]\\@ The archive entry for this job was punched. SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 6 minutes 5.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 35.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 17:17:57 2020.